MMsINC Database Search


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MMsINC code: MMs01355304

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C(=O)C(C)C)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H17NO3/c1-9(2)15(18)19-8-13(17)14-10(3)16-12-7-5-4-6-11(12)14/h4-7,9,16H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3521 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.11215	SlogP: 2.85822	Reactive groups: 0

Topological Properties
Globularity: 0.0494798	Sterimol/B1: 2.17932	Sterimol/B2: 3.40655	Sterimol/B3: 3.66326
Sterimol/B4: 8.40183	Sterimol/L: 15.3751

Surface and Volume Properties
Accessible surface: 515.48	Positive charged surface: 309.527	Negative charged surface: 201.133	Volume: 257.5
Hydrophobic surface: 387.151	Hydrophilic surface: 128.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.